Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:37:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 57 15 7089 2461 349 Max 116 58 16 7092 2483 354 Sum 8329 4105 1123 510489 178001 25239 bravais-lattice index = 14 lattice parameter (alat) = 13.6589 a.u. unit-cell volume = 1841.1142 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.658939 celldm(2)= 1.000000 celldm(3)= 0.834256 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.834256 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.198673 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) V 13.00 50.94150 V( 1.00) Cs 9.00 132.90550 Cs( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4171278 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4171278 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4171278 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4171278 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4171278 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4171278 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4171278 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4171278 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4171278 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4171278 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4171278 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4171278 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2996683), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5993367), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2996683), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5993367), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2996683), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5993367), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2996683), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5993367), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 510489 G-vectors FFT dimensions: ( 120, 120, 96) Smooth grid: 178001 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 630, 104) NL pseudopotentials 1.90 Mb ( 315, 396) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 7092) G-vector shells 0.03 Mb ( 3405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.00 Mb ( 630, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 1.26 Mb ( 396, 2, 104) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 85.92176, renormalised to 86.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 144.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 3.5 total cpu time spent up to now is 25.1 secs total energy = -578.41112805 Ry Harris-Foulkes estimate = -578.64396986 Ry estimated scf accuracy < 0.35141376 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 6.4 total cpu time spent up to now is 37.6 secs total energy = -578.36841952 Ry Harris-Foulkes estimate = -578.65199318 Ry estimated scf accuracy < 0.62317509 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 4.0 total cpu time spent up to now is 48.3 secs total energy = -578.48540715 Ry Harris-Foulkes estimate = -578.58045556 Ry estimated scf accuracy < 0.32115155 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 56.8 secs total energy = -578.53746383 Ry Harris-Foulkes estimate = -578.54014139 Ry estimated scf accuracy < 0.01240779 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 6.7 total cpu time spent up to now is 67.9 secs total energy = -578.53876922 Ry Harris-Foulkes estimate = -578.53925756 Ry estimated scf accuracy < 0.00188224 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 3.8 total cpu time spent up to now is 77.2 secs total energy = -578.53909266 Ry Harris-Foulkes estimate = -578.53927974 Ry estimated scf accuracy < 0.00086033 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.2 total cpu time spent up to now is 85.1 secs total energy = -578.53917148 Ry Harris-Foulkes estimate = -578.53917966 Ry estimated scf accuracy < 0.00003060 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-08, avg # of iterations = 4.0 total cpu time spent up to now is 95.9 secs total energy = -578.53918090 Ry Harris-Foulkes estimate = -578.53918246 Ry estimated scf accuracy < 0.00000580 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.9 total cpu time spent up to now is 104.4 secs total energy = -578.53918179 Ry Harris-Foulkes estimate = -578.53918181 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-11, avg # of iterations = 4.0 total cpu time spent up to now is 118.0 secs total energy = -578.53918188 Ry Harris-Foulkes estimate = -578.53918190 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 2.1 total cpu time spent up to now is 126.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22323 PWs) bands (ev): -57.6667 -57.6667 -57.6518 -57.6518 -32.1139 -32.1139 -32.0761 -32.0761 -31.3150 -31.3150 -31.2847 -31.2847 -31.2627 -31.2627 -31.2072 -31.2072 -14.1903 -14.1903 -14.1541 -14.1541 -10.1341 -10.1341 -9.6000 -9.6000 -9.5722 -9.5722 -9.5682 -9.5682 -9.4771 -9.4771 -9.4769 -9.4769 -3.1006 -3.1006 -2.9428 -2.9428 -1.8181 -1.8181 -1.7904 -1.7904 -1.5533 -1.5533 -1.4984 -1.4984 0.0100 0.0100 0.7024 0.7024 0.8934 0.8934 1.4887 1.4887 1.5266 1.5266 1.5798 1.5798 1.5819 1.5819 1.8866 1.8866 1.9047 1.9047 1.9817 1.9817 1.9845 1.9845 2.3487 2.3487 2.4529 2.4529 2.7026 2.7026 2.9532 2.9532 3.1185 3.1185 3.1611 3.1611 3.3210 3.3210 5.8438 5.8438 6.9901 6.9901 7.0160 7.0160 7.1282 7.1282 7.1344 7.1344 8.0299 8.0299 8.0473 8.0473 8.2580 8.2580 8.7869 8.7869 8.7978 8.7978 9.3067 9.3067 10.3943 10.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9988 0.9988 0.1827 0.1827 0.1243 0.1243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2997 ( 22322 PWs) bands (ev): -57.6646 -57.6646 -57.6540 -57.6540 -32.1073 -32.1073 -32.0806 -32.0806 -31.3006 -31.3006 -31.2815 -31.2815 -31.2659 -31.2659 -31.2243 -31.2243 -14.1833 -14.1833 -14.1577 -14.1577 -10.0669 -10.0669 -9.6911 -9.6911 -9.5570 -9.5570 -9.5537 -9.5537 -9.4897 -9.4897 -9.4890 -9.4890 -3.0812 -3.0812 -2.9758 -2.9758 -1.8076 -1.8076 -1.7306 -1.7306 -1.6206 -1.6206 -1.5697 -1.5697 0.2184 0.2184 0.4867 0.4867 1.2440 1.2440 1.4509 1.4509 1.5148 1.5148 1.6288 1.6288 1.6475 1.6475 1.6726 1.6726 1.7159 1.7159 2.0435 2.0435 2.0611 2.0611 2.5017 2.5017 2.5926 2.5926 2.6825 2.6825 2.7859 2.7859 3.0833 3.0833 3.1832 3.1832 3.2225 3.2225 6.1866 6.1866 7.0127 7.0127 7.0394 7.0394 7.1036 7.1036 7.1208 7.1208 7.8300 7.8300 8.1884 8.1884 8.1940 8.1940 8.6373 8.6373 8.6456 8.6456 9.9402 9.9402 10.0323 10.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9935 0.9935 0.5763 0.5763 0.2786 0.2786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5993 ( 22220 PWs) bands (ev): -57.6593 -57.6593 -57.6593 -57.6593 -32.0929 -32.0929 -32.0929 -32.0929 -31.2737 -31.2737 -31.2737 -31.2737 -31.2637 -31.2637 -31.2637 -31.2637 -14.1688 -14.1688 -14.1688 -14.1688 -9.8908 -9.8908 -9.8908 -9.8908 -9.5221 -9.5221 -9.5221 -9.5221 -9.5202 -9.5202 -9.5202 -9.5202 -3.0358 -3.0358 -3.0358 -3.0358 -1.7421 -1.7421 -1.7421 -1.7421 -1.6556 -1.6556 -1.6556 -1.6556 0.4682 0.4682 0.4682 0.4682 1.4632 1.4632 1.4632 1.4632 1.5423 1.5423 1.5423 1.5423 1.6997 1.6997 1.6997 1.6997 1.8685 1.8685 1.8685 1.8685 1.8827 1.8827 1.8827 1.8827 2.9664 2.9664 2.9664 2.9664 3.0083 3.0083 3.0083 3.0083 3.0633 3.0633 3.0633 3.0633 6.9636 6.9636 6.9636 6.9636 7.0533 7.0533 7.0533 7.0533 7.0823 7.0823 7.0823 7.0823 8.4113 8.4113 8.4113 8.4113 8.4149 8.4149 8.4149 8.4149 10.1512 10.1513 10.1515 10.1520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9821 0.9821 0.9821 0.8670 0.8670 0.8670 0.8670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 22280 PWs) bands (ev): -57.6667 -57.6667 -57.6518 -57.6518 -32.1139 -32.1139 -32.0761 -32.0761 -31.3150 -31.3150 -31.2847 -31.2847 -31.2627 -31.2627 -31.2072 -31.2072 -14.1841 -14.1841 -14.1573 -14.1573 -10.1262 -10.1262 -9.6102 -9.6102 -9.5779 -9.5779 -9.5756 -9.5756 -9.4917 -9.4917 -9.4738 -9.4738 -3.0485 -3.0485 -2.9355 -2.9355 -1.7353 -1.7353 -1.6884 -1.6884 -1.5259 -1.5259 -1.4992 -1.4992 0.1790 0.1790 0.5950 0.5950 0.9741 0.9741 1.3870 1.3870 1.4972 1.4972 1.5591 1.5591 1.6379 1.6379 1.7608 1.7608 1.9365 1.9365 2.0061 2.0061 2.0308 2.0308 2.1622 2.1622 2.3512 2.3512 2.5801 2.5801 2.7162 2.7162 2.9965 2.9965 3.0845 3.0845 3.2181 3.2181 5.9086 5.9086 7.0314 7.0314 7.1175 7.1175 7.1407 7.1407 7.1481 7.1481 8.0639 8.0639 8.0790 8.0790 8.2597 8.2597 8.5520 8.5520 8.7951 8.7951 9.8739 9.8739 10.7780 10.7781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.3284 0.3284 0.0820 0.0820 0.0492 0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2997 ( 22246 PWs) bands (ev): -57.6646 -57.6646 -57.6540 -57.6540 -32.1073 -32.1073 -32.0806 -32.0806 -31.3006 -31.3006 -31.2815 -31.2815 -31.2659 -31.2659 -31.2243 -31.2243 -14.1786 -14.1786 -14.1596 -14.1596 -10.0539 -10.0539 -9.6723 -9.6723 -9.5867 -9.5867 -9.5601 -9.5601 -9.5155 -9.5155 -9.4876 -9.4876 -3.0346 -3.0346 -2.9582 -2.9582 -1.7193 -1.7193 -1.6590 -1.6590 -1.5920 -1.5920 -1.5253 -1.5253 0.3322 0.3322 0.5664 0.5664 1.2224 1.2224 1.3163 1.3163 1.4503 1.4503 1.5443 1.5443 1.6446 1.6446 1.6727 1.6727 1.7121 1.7121 1.9353 1.9353 2.0746 2.0746 2.4266 2.4266 2.5581 2.5581 2.5965 2.5965 2.6616 2.6616 2.8933 2.8933 3.0833 3.0833 3.1177 3.1177 6.2556 6.2556 7.0402 7.0402 7.1067 7.1067 7.1155 7.1155 7.1297 7.1297 7.8544 7.8544 8.0938 8.0938 8.2032 8.2032 8.5093 8.5093 8.6277 8.6277 10.3151 10.3151 10.4212 10.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.5204 0.5204 0.3619 0.3619 0.1667 0.1667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5993 ( 22212 PWs) bands (ev): -57.6593 -57.6593 -57.6593 -57.6593 -32.0929 -32.0929 -32.0929 -32.0929 -31.2737 -31.2737 -31.2737 -31.2737 -31.2637 -31.2637 -31.2637 -31.2637 -14.1675 -14.1675 -14.1675 -14.1675 -9.8697 -9.8697 -9.8697 -9.8697 -9.5560 -9.5560 -9.5560 -9.5560 -9.5227 -9.5227 -9.5227 -9.5227 -3.0012 -3.0012 -3.0012 -3.0012 -1.6757 -1.6757 -1.6757 -1.6757 -1.5965 -1.5965 -1.5965 -1.5965 0.5669 0.5669 0.5669 0.5669 1.2870 1.2870 1.2870 1.2870 1.4947 1.4947 1.4947 1.4947 1.7335 1.7335 1.7335 1.7335 1.8386 1.8386 1.8386 1.8386 1.8883 1.8883 1.8883 1.8883 2.8086 2.8086 2.8086 2.8086 2.8718 2.8718 2.8718 2.8718 3.0018 3.0018 3.0018 3.0018 7.0094 7.0094 7.0094 7.0094 7.0667 7.0667 7.0667 7.0667 7.1059 7.1059 7.1059 7.1059 8.3032 8.3032 8.3032 8.3032 8.4091 8.4091 8.4091 8.4091 10.4603 10.4604 10.4604 10.4604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9993 0.9993 0.9536 0.9536 0.9536 0.9536 0.5345 0.5345 0.5345 0.5345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 22222 PWs) bands (ev): -57.6667 -57.6667 -57.6518 -57.6518 -32.1139 -32.1139 -32.0761 -32.0761 -31.3150 -31.3150 -31.2847 -31.2847 -31.2627 -31.2627 -31.2072 -31.2072 -14.1750 -14.1750 -14.1635 -14.1635 -10.1173 -10.1173 -9.6411 -9.6411 -9.5820 -9.5820 -9.5433 -9.5433 -9.5273 -9.5273 -9.4711 -9.4711 -2.9824 -2.9824 -2.9428 -2.9428 -1.6466 -1.6466 -1.5535 -1.5535 -1.5173 -1.5173 -1.4979 -1.4979 0.3774 0.3774 0.4954 0.4954 1.1001 1.1001 1.2252 1.2252 1.4902 1.4902 1.5420 1.5420 1.6705 1.6705 1.7637 1.7637 1.8103 1.8103 1.9936 1.9936 2.0269 2.0269 2.0707 2.0707 2.2460 2.2460 2.3529 2.3529 2.4954 2.4954 2.9462 2.9462 3.0585 3.0585 3.1122 3.1122 5.9596 5.9596 7.0636 7.0636 7.1485 7.1485 7.1602 7.1602 7.2142 7.2142 8.0939 8.0939 8.1123 8.1123 8.2596 8.2596 8.3792 8.3792 8.8032 8.8032 10.7034 10.7058 10.7144 11.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9627 0.9627 0.0480 0.0480 0.0208 0.0208 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2997 ( 22220 PWs) bands (ev): -57.6646 -57.6646 -57.6540 -57.6540 -32.1073 -32.1073 -32.0806 -32.0806 -31.3006 -31.3006 -31.2815 -31.2815 -31.2659 -31.2659 -31.2243 -31.2243 -14.1717 -14.1717 -14.1636 -14.1636 -10.0389 -10.0389 -9.6567 -9.6567 -9.5966 -9.5966 -9.5647 -9.5647 -9.5617 -9.5617 -9.4862 -9.4862 -2.9793 -2.9793 -2.9500 -2.9500 -1.6447 -1.6447 -1.5839 -1.5839 -1.5170 -1.5170 -1.4976 -1.4976 0.4610 0.4610 0.6762 0.6762 1.0804 1.0804 1.2607 1.2607 1.4188 1.4188 1.5289 1.5289 1.5759 1.5759 1.6581 1.6581 1.7134 1.7134 1.7851 1.7851 2.1033 2.1033 2.2097 2.2097 2.5135 2.5135 2.5626 2.5626 2.6190 2.6190 2.6922 2.6922 3.0081 3.0081 3.0361 3.0361 6.3150 6.3150 7.0597 7.0597 7.1119 7.1119 7.1389 7.1389 7.1815 7.1815 7.8818 7.8818 8.0140 8.0140 8.2174 8.2174 8.4123 8.4123 8.6227 8.6227 10.7992 10.7992 10.8780 10.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9716 0.9716 0.4254 0.4254 0.0923 0.0923 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5993 ( 22264 PWs) bands (ev): -57.6593 -57.6593 -57.6593 -57.6593 -32.0929 -32.0929 -32.0929 -32.0929 -31.2737 -31.2737 -31.2737 -31.2737 -31.2637 -31.2637 -31.2637 -31.2637 -14.1661 -14.1661 -14.1661 -14.1661 -9.8428 -9.8428 -9.8428 -9.8428 -9.5965 -9.5965 -9.5965 -9.5965 -9.5244 -9.5244 -9.5244 -9.5244 -2.9668 -2.9668 -2.9668 -2.9668 -1.6256 -1.6256 -1.6256 -1.6256 -1.5090 -1.5090 -1.5090 -1.5090 0.6738 0.6738 0.6738 0.6738 1.1299 1.1299 1.1299 1.1299 1.4764 1.4764 1.4764 1.4764 1.6675 1.6675 1.6675 1.6675 1.8360 1.8360 1.8360 1.8360 1.9037 1.9037 1.9037 1.9037 2.6310 2.6310 2.6310 2.6310 2.7373 2.7373 2.7373 2.7373 2.9701 2.9701 2.9701 2.9701 7.0222 7.0222 7.0222 7.0222 7.1058 7.1058 7.1058 7.1058 7.1362 7.1362 7.1362 7.1362 8.1906 8.1906 8.1906 8.1906 8.4063 8.4063 8.4063 8.4063 11.0532 11.0543 11.0551 11.0560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9982 0.9982 0.5370 0.5370 0.5370 0.5370 0.1103 0.1103 0.1103 0.1103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 22249 PWs) bands (ev): -57.6667 -57.6667 -57.6518 -57.6518 -32.1139 -32.1139 -32.0761 -32.0761 -31.3150 -31.3150 -31.2847 -31.2847 -31.2627 -31.2627 -31.2072 -31.2072 -14.1752 -14.1752 -14.1633 -14.1633 -10.1167 -10.1167 -9.6271 -9.6271 -9.6150 -9.6150 -9.5369 -9.5369 -9.5035 -9.5035 -9.4828 -9.4828 -2.9858 -2.9858 -2.9387 -2.9387 -1.6408 -1.6408 -1.5606 -1.5606 -1.5262 -1.5262 -1.4919 -1.4919 0.3968 0.3968 0.4909 0.4909 1.0586 1.0586 1.3305 1.3305 1.3580 1.3580 1.5761 1.5761 1.6401 1.6401 1.7097 1.7097 1.8818 1.8818 2.0343 2.0343 2.0449 2.0449 2.0629 2.0629 2.2048 2.2048 2.4532 2.4532 2.5410 2.5410 2.8287 2.8287 3.0435 3.0435 3.1106 3.1106 5.9676 5.9676 7.0970 7.0970 7.1489 7.1489 7.1599 7.1599 7.1814 7.1814 8.0950 8.0950 8.1080 8.1080 8.2583 8.2583 8.4783 8.4783 8.6729 8.6729 10.5923 10.5923 10.7463 10.7463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6890 0.6890 0.0465 0.0465 0.0213 0.0213 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2997 ( 22237 PWs) bands (ev): -57.6646 -57.6646 -57.6540 -57.6540 -32.1073 -32.1073 -32.0806 -32.0806 -31.3006 -31.3006 -31.2815 -31.2815 -31.2659 -31.2659 -31.2243 -31.2243 -14.1718 -14.1718 -14.1635 -14.1635 -10.0382 -10.0382 -9.6430 -9.6430 -9.6200 -9.6200 -9.5882 -9.5882 -9.5197 -9.5197 -9.4956 -9.4956 -2.9806 -2.9806 -2.9476 -2.9476 -1.6307 -1.6307 -1.5724 -1.5724 -1.5459 -1.5459 -1.5013 -1.5013 0.4852 0.4852 0.6688 0.6688 1.1041 1.1041 1.3024 1.3024 1.3119 1.3119 1.4618 1.4618 1.5853 1.5853 1.6722 1.6722 1.7016 1.7016 1.9040 1.9040 2.0741 2.0741 2.2829 2.2829 2.4543 2.4543 2.5253 2.5253 2.6349 2.6349 2.7822 2.7822 2.9430 2.9430 3.0031 3.0031 6.3223 6.3223 7.0818 7.0818 7.1156 7.1156 7.1356 7.1356 7.1581 7.1581 7.8809 7.8809 8.0590 8.0590 8.1505 8.1505 8.4790 8.4790 8.5748 8.5748 10.7723 10.7723 10.8695 10.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8713 0.8713 0.3614 0.3614 0.1147 0.1147 0.0242 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5993 ( 22236 PWs) bands (ev): -57.6593 -57.6593 -57.6593 -57.6593 -32.0929 -32.0929 -32.0929 -32.0929 -31.2737 -31.2737 -31.2737 -31.2737 -31.2637 -31.2637 -31.2637 -31.2637 -14.1661 -14.1661 -14.1661 -14.1661 -9.8417 -9.8417 -9.8412 -9.8412 -9.6031 -9.6031 -9.6020 -9.6020 -9.5205 -9.5205 -9.5188 -9.5188 -2.9705 -2.9704 -2.9618 -2.9618 -1.6221 -1.6221 -1.5959 -1.5959 -1.5337 -1.5337 -1.5262 -1.5262 0.6849 0.6849 0.6911 0.6911 1.1449 1.1449 1.1512 1.1512 1.3680 1.3680 1.4235 1.4235 1.7124 1.7124 1.7174 1.7174 1.8335 1.8335 1.8398 1.8398 1.8998 1.8998 1.9294 1.9294 2.6465 2.6465 2.6650 2.6650 2.7683 2.7683 2.7749 2.7749 2.8853 2.8853 2.9110 2.9110 7.0419 7.0419 7.0593 7.0593 7.0779 7.0779 7.0844 7.0844 7.1223 7.1223 7.1423 7.1423 8.2456 8.2456 8.2478 8.2478 8.3479 8.3479 8.3510 8.3510 10.9327 10.9327 10.9525 10.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9922 0.9922 0.9725 0.9725 0.9002 0.9002 0.8479 0.8479 0.2562 0.2562 0.0733 0.0733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1078 ev ! total energy = -578.53918189 Ry Harris-Foulkes estimate = -578.53918189 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -329.14652285 Ry hartree contribution = 194.13888576 Ry xc contribution = -118.49759981 Ry ewald contribution = -325.03104560 Ry smearing contrib. (-TS) = -0.00289939 Ry convergence has been achieved in 11 iterations Writing output data file CsVCl3.save init_run : 3.58s CPU 3.84s WALL ( 1 calls) electrons : 116.54s CPU 120.23s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.34s WALL ( 1 calls) potinit : 0.13s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 95.94s CPU 96.65s WALL ( 12 calls) sum_band : 15.42s CPU 17.03s WALL ( 12 calls) v_of_rho : 0.32s CPU 0.31s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.28s CPU 0.29s WALL ( 12 calls) newd : 4.82s CPU 6.28s WALL ( 12 calls) mix_rho : 0.18s CPU 0.19s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.39s WALL ( 300 calls) cegterg : 88.40s CPU 89.01s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.41s WALL ( 144 calls) addusdens : 1.77s CPU 3.21s WALL ( 12 calls) Called by *egterg: h_psi : 58.04s CPU 58.73s WALL ( 713 calls) s_psi : 4.16s CPU 4.17s WALL ( 713 calls) g_psi : 0.10s CPU 0.10s WALL ( 557 calls) cdiaghg : 17.30s CPU 17.34s WALL ( 689 calls) cegterg:over : 3.97s CPU 3.93s WALL ( 557 calls) cegterg:upda : 3.18s CPU 3.14s WALL ( 557 calls) cegterg:last : 1.13s CPU 1.14s WALL ( 146 calls) cdiaghg:chol : 0.76s CPU 0.76s WALL ( 689 calls) cdiaghg:inve : 0.53s CPU 0.57s WALL ( 689 calls) cdiaghg:para : 1.19s CPU 1.18s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 46.62s CPU 47.26s WALL ( 713 calls) h_psi:vnl : 11.23s CPU 11.31s WALL ( 713 calls) add_vuspsi : 6.03s CPU 6.10s WALL ( 713 calls) General routines calbec : 7.04s CPU 7.05s WALL ( 857 calls) fft : 0.73s CPU 0.74s WALL ( 366 calls) ffts : 0.06s CPU 0.06s WALL ( 96 calls) fftw : 51.35s CPU 52.14s WALL ( 191908 calls) interpolate : 0.26s CPU 0.25s WALL ( 96 calls) Parallel routines fft_scatter : 31.48s CPU 32.11s WALL ( 192370 calls) PWSCF : 2m 7.27s CPU 2m13.33s WALL This run was terminated on: 6:39:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=